Reaction Rate Constant Computations

Prof. Keli Han worked at Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS). He received his Ph. D. degree in physical chemistry from Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) in 1990. His research group is mainly interested in molecular reaction dynamics: chemical reaction rate computations, hydrogen-bond dynamics in intermolecular electron transfer, molecular dynamics with attosecond resolution, nonadiabatic dynamics in chemical processes, enzyme dynamics. To date, he has published more than 330 scientific papers with a high citation over 4000. Due to his excellent works, he was invited and published review articles in Int. Rev. Phys. Chem., Phys. Chem. Chem. Phys., J. Comput. Chem., J. Photochem. Photobio. C: Photochem. Rev., Exp. Opin. Drug. Disc. He is recipient of the National Outstanding Youth Foundation. In 1999, he received a first class Natural Science Award from CAS and the Young Chemist Award from the Chinese Chemical Society (CCS). He is the chair of the Virtual Laboratory for Computational Chemistry (VLCC), Supercomputing Center, Computer Network Information Center, CAS. He chaired many international meetings and presented many invited talks. He is a member of the editorial board of the Journal of Physical Chemistry. He is also a member of the advisory editorial board of the Journal of Theoretical & Computational Chemistry, Chinese Journal of Chemical Physics, Acta Physico-Chimica Sinica, Progress in Natural Science, Chinese Science Bulletin, Journal of Atomic and Molecular Physics. Prof. Tianshu Chu is a visiting scholar in Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) and a professor in Qingdao University, China. She received her Ph. D. degree in physical chemistry from Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) in 2006. Her research interests focused on (i) developing quantum methods and dynamical codes for dynamics investigation of nuclei and electron motions in chemical and physical processes and (ii) growth dynamics of nanoparticles, kinetic and mechanistic analyse of chemical reactions. Worked with Prof. Keli Han, she carried out many rate computations based on quantum dynamics, and published review articles in Int. Rev. Chem. Phys. and Phys. Chem. Chem. Phys., each with a rather high citation of 165 and 94.

• Elementary Reactions: Rate Constants and their Temperature-Dependence;Rate Constant Calculation of Benzylperoxy Radical Isomerization;Rate constants and the kinetic isotope effects in multiproton transfer reactions: a case study of ClONO2+HCl→HNO3+Cl2 reactions with water clusters with canonical variational transition state theory using direct ab initio dynamics approach;Statistico-Dynamical and Multiscale Modeling of Cluster Dissociation;A mixed quantum-classical view to the kinetic of chemical reactions involving multiple electronic states;Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide;Dynamics of Chemical Reaction around a Saddle Point - What divides reacting and non-reacting trajectories?;Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions;Understanding reactivity with reduced potential energy landscapes: recent advances and new directions;Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes;Free energetics and kinetics of charge transfer and shift reactions in room-temperature ionic Liquids;Semiclassical treatments of electron transfer rate from weak to strong electronic coupling regime;Modifed Zusman equation for quantum solvation dynamics and rate processes;Time-dependent treatment of SVRT model for polyatom-polyatom reaction;Role of Water in Radical Reactions: Molecular Simulation and Modelling;Molecular Modelling of Proton Transfer Kinetics in Biological Systems;Putting together the pieces: global description of valence and long-range forces via combined hyperbolic inverse-power representation of the potential energy surface for use in reaction dynamics;Extension of Marcus rate theory to electron-transfer reactions with large solvation changes;Theoretical studies on mechanism and kinetics of atmospheric chemical reactions (waiting);Computation of Intrinsic RRKM and Non-RRKM Unimolecular;Rate Constants (waiting)